Molecule

ID:12503

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₄
Molecular Mass
142.10944
Exact Mass
142.02660867
Charge
0
InChI
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
InChIKey
PCSKKIUURRTAEM-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(o1)C(=O)O
Isomeric Smiles
c1cc(oc1CO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1124563
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5153515
LogD (pH = 7.4)
-3.615892
Log P
-0.15627328
Molar Refractivity
32.3985
Polarizability
12.157442
Polar Surface Area
70.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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